MMsINC Database Search


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MMsINC code: MMs03067165

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1ccccc1-c1[nH]c2c(ccc(C)c2C)c1CC(=O)[O-]

InChI:

InChI=1/C18H16FNO2/c1-10-7-8-12-14(9-16(21)22)18(20-17(12)11(10)2)13-5-3-4-6-15(13)19/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4585 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -5.29065	SlogP: 2.88321	Reactive groups: 0

Topological Properties
Globularity: 0.064227	Sterimol/B1: 3.10777	Sterimol/B2: 3.90192	Sterimol/B3: 4.06583
Sterimol/B4: 6.55094	Sterimol/L: 14.9125

Surface and Volume Properties
Accessible surface: 513.695	Positive charged surface: 255.674	Negative charged surface: 253.131	Volume: 281
Hydrophobic surface: 423.955	Hydrophilic surface: 89.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03067164
PUBCHEM-ZINC03742178